Electronic, magnetic and optical properties of monolayer (ML) hexagonal ZnSe on vacancy defects at Zn sites from DFT-1/2 approach

P., D.; Laref, A.; Khuili, M.; Al‐Qaisi, Samah; Vu, Tuan V.; Vo, Dat D.

doi:10.1016/j.vacuum.2020.109597

Cited by 26 publications

(6 citation statements)

References 69 publications

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“…In our previous work, we have already reported the accuracy of DFT-1/2 over GGA functionals in which an increase in band gap of h-ZnSe depicts consistency of results corresponding to other higher-order functionals. 105 Referring to the band structures and DOS plots in the present situation, we again notice an increase in the band gaps in all cases within DFT-1/2 as compared to the GGA functional. Pristine bilayer h-BN exhibits an indirect band gap using both DFT-1/2 and GGA approximations along the Γ → M high-symmetry direction.…”

Section: ■ Results and Discussionsupporting

confidence: 63%

“…We next examine the electronic behavior of all cases (H 2 inserted bilayer h -BN) by calculating the electronic band structures and density of states (DOS) shown in Figure . In our previous work, we have already reported the accuracy of DFT-1/2 over GGA functionals in which an increase in band gap of h -ZnSe depicts consistency of results corresponding to other higher-order functionals . Referring to the band structures and DOS plots in the present situation, we again notice an increase in the band gaps in all cases within DFT-1/2 as compared to the GGA functional.…”

Section: Resultsmentioning

confidence: 53%

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Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

Chettri

Patra

et al. 2021

ACS Omega

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Using first-principles calculations, we report on the structural and electronic properties of bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H2) molecules inside the cavity for potential H2-storage applications. Decrease in binding energies and desorption temperatures with an accompanying increase in the weight percentage (upto 4%) by increasing the H2 molecular concentration hints at the potential applicability of this study. Moreover, we highlight the role of different density functionals in understanding the decreasing energy gaps and effective carrier masses and the underlying phenomenon for molecular adsorption. Furthermore, energy barriers involving H2 diffusion across minimum-energy sites are also discussed. Our findings provide significant insights into the potential of using bilayer h-BN in hydrogen-based energy-storage applications.

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Section: ■ Results and Discussionsupporting

confidence: 63%

Section: Resultsmentioning

confidence: 53%

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

Chettri

Patra

et al. 2021

ACS Omega

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“…Tao et al has reported the performance of DFT-1/2 in opening the bandgap in metal halide perovskites, comparable to that of GW 51 . Moreover, we are familiar with DFT-1/2 approach and reported increased band gap in our previous studies of 1D (6,1) single walled Carbon nanotube 52 and 2D hexagonal ZnSe 53 . At low temperature CsPbBr crystallizes in orthorhombic phase having space group Pnma .…”

Section: Computational Detailsmentioning

confidence: 96%

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Ezzeldien

Al‐Qaisi

Alrowaili

et al. 2021

Sci Rep

Self Cite

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This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating the electronic and optical properties of inorganic lead halide perovskites CsPbBr3. Herein, from DFT-1/2 we have obtained the direct band gap of 2.36 eV and 3.82 eV for orthorhombic bulk and 001-surface, respectively. The calculated energy band gap is in qualitative agreement with the experimental findings. The bandgap of ultra-thin film of CsPbBr3 is found to be 3.82 eV, which is more than the expected range 1.23-3.10 eV. However, we have found that the bandgap can be reduced by increasing the surface thickness. Thus, the system under investigation looks promising for optoelectronic and photocatalysis applications, due to the bandgap matching and high optical absorption in UV–Vis (Ultra violet and visible spectrum) range of electro-magnetic(em) radiation.

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“…DFT-1/2 has also been used to calculate the electronic structures for N dopant in rutile TiO 2 [288], Mn impurity in Si [289], N impurities in ZnO [290], defects in III-V semiconductors [291], dopants in III-V semiconductors [292], oxygen vacancies in In 2 O 3 [293], defect levels in silicon nitride [294], Zn vacancy in 2D ZnSe [295], and defects in ZnGa 2 O 4 [296].…”

Section: Defect Calculationsmentioning

confidence: 99%

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

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It is known that the Kohn-Sham eigenvalues do not characterize experimental excitation energies directly, and the band gap of a semiconductor is typically underestimated by local density approximation (LDA) of density functional theory (DFT). An embarrassing situation is that one usually uses LDA+U for strongly correlated materials with rectified band gaps, but for non-strongly-correlated semiconductors one has to resort to expensive methods like hybrid functionals or GW. In spite of the state-of-the-art meta-GGA functionals like TB09 and SCAN, methods with LDA-level complexity to rectify the semiconductor band gaps are in high demand. DFT-1/2 stands as a feasible approach and has been more widely used in recent years. In this work we give a detailed derivation of the Slater half occupation technique, and review the assumptions made by DFT-1/2 in semiconductor band structure calculations. In particular, the self-energy potential approach is verified through mathematical derivations. The aims, features and principles of shell DFT-1/2 for covalent semiconductors are also accounted for in great detail. Other developments of DFT-1/2 including conduction band correction, DFT+A-1/2, empirical formula for the self-energy potential cutoff radius, etc., are further reviewed. The relations of DFT-1/2 to hybrid functional, sX-LDA, GW, self-interaction correction, scissor’s operator as well as DFT+U are explained. Applications, issues and limitations of DFT-1/2 are comprehensively included in this review.

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Electronic, magnetic and optical properties of monolayer (ML) hexagonal ZnSe on vacancy defects at Zn sites from DFT-1/2 approach

Cited by 26 publications

References 69 publications

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

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